N-Boc-4,5-脱氢-L-亮氨酸二环己基胺盐

  • 基本信息
  • 物化性质
  • 安全信息
  • MSDS
  • 海关数据
  • 结构与计算化学

N-Boc-4,5-脱氢-L-亮氨酸二环己基胺盐 基本信息

中文名称:
N-Boc-4,5-脱氢-L-亮氨酸二环己基胺盐 
中文别名:
N-Boc-4,5-脱氢-L-亮氨酸二环己基胺盐;
N-Boc-4,5-去氢-L-亮氨酸二盐酸盐 
英文名称:
Boc-4,5-dehydro-Leu-OH . DCHA
英文别名:
N-Boc-4,5-dehydro-L-leucine dicyclohexylamine salt;
N-cyclohexylcyclohexanamine,(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid 
CAS No.:
87720-54-5
分 子 式:
C11HNO4.C12H23N
分 子 量:
410.59
精确分子量:
410.31400
PSA:
87.66000
MDL:
MFCD00237524
InChI:
InChI=1/C12H23N.C11H19NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h11-13H,1-10H2;8H,1,6H2,2-5H3,(H,12,15)(H,13,14)/t;8-/m.0/s1
风险术语:
R22R41R37/38R50/53
安全术语:
S26S39S60S61
分子结构式:
SDS:
查看

N-Boc-4,5-脱氢-L-亮氨酸二环己基胺盐 物化性质

熔点:
148-153ºC
沸点:
365ºC at 760 mmHg
闪点:
174.5ºC
存储条件/存储方法:

-15°C冷藏、密闭、干燥处、惰性气体的环境中

稳定性相关:

按规定使用和贮存的不会分解,避氧化物、潮湿

其它信息:

1.     性状:灰白色粉末

2.     密度(g/mL25ºC):未确定

3.     相对蒸汽密度(g/mL,空气=1):未确定

4.     熔点(ºC):146-150

5.     沸点(ºC,常压):未确定

6.     沸点(ºC0.35mmHg):未确定

7.     折射率:未确定

8.     闪点(ºC):未确定

9.     比旋光度(º):未确定

10.  自燃点或引燃温度(ºC):未确定

11.  蒸气压(kPa,):未确定

12.  饱和蒸气压(kPa,60ºC):未确定

13.  燃烧热(KJ/mol):未确定

14.  临界温度(ºC):未确定

15.  临界压力(KPa):未确定

16.  油水(正辛醇/水)分配系数的对数值:未确定

17.  爆炸上限(%,V/V):未确定

18.  爆炸下限(%,V/V):未确定

19.  溶解性:未确定

N-Boc-4,5-脱氢-L-亮氨酸二环己基胺盐 安全信息

包装等级:
III
海关代码:
2924299090
危险类别码:
R22
安全说明:
S26-S39-S60-S61
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S39:佩戴眼/面防护装置。
S60:本物质残余物和容器必须作为危险废物处理。
S61:避免排放到环境中。参考专门的说明/安全数据表。
危险标志:
Xn,N

N-Boc-4,5-脱氢-L-亮氨酸二环己基胺盐 MSDS


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    Product name        : Boc-4,5-dehydro-Leu-OH (dicyclohexylammonium)    
    salt
    REACH No.        : A registration number is not available for this substance as the substance    
    or its uses are exempted from registration, the annual tonnage does not
    require a registration or the registration is envisaged for a later
    registration deadline.
    CAS-No.        : 87720-54-5    
  

SECTION 2: Hazards identification
  Classification of the substance or mixture
  Classification according to Regulation (EC) No 1272/2008
    Acute toxicity, Oral (Category 4), H302
    Skin irritation (Category 2), H315
    Serious eye damage (Category 1), H318
    Specific target organ toxicity - single exposure (Category 3), H335
    Acute aquatic toxicity (Category 1), H400
    For the full text of the H-Statements mentioned in this Section, see Section 16.
  Classification according to EU Directives 67/548/EEC or 1999/45/EC
    Xn, N Harmful, Dangerous for the R22, R37/38, R41, R50/53
    environment
    For the full text of the R-phrases mentioned in this Section, see Section 16.
  Label elements
  Labelling according Regulation (EC) No 1272/2008
    Pictogram
    Signal word        Danger    
    Hazard statement(s)
    Harmful if swallowed.
    Causes skin irritation.
    Causes serious eye damage.
    May cause respiratory irritation.
    Very toxic to aquatic life.
    Precautionary statement(s)
    Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
    Avoid release to the environment.
    Wear protective gloves/ eye protection/ face protection.
    P305 + P351 + P338        IF IN EYES: Rinse cautiously with water for several minutes. Remove    
    contact lenses, if present and easy to do. Continue rinsing.
    Supplemental Hazard        none    
    Statements
  Other hazards - none

SECTION 3: Composition/information on ingredients
  Substances
    Synonyms        : Boc-4,5-dehydro-L-leucine(dicyclohexylammonium) salt    
    (S)-2-(Boc-amino)-4-methyl-4-pentenoic acid(dicyclohexylammonium)
    salt
    Formula        : C11H19NO4·C12H23N    
    Molecular Weight        : 410,59 g/mol    
    CAS-No.        : 87720-54-5    
  Hazardous ingredients according to Regulation (EC) No 1272/2008
    Component        Classification        Concentration    
  Boc-4,5-dehydro-Leu-OH dicyclohexylamine salt
    CAS-No.        87720-54-5        Acute Tox. 4; Skin Irrit. 2; Eye        <= 100 %    
    Dam. 1; STOT SE 3; Aquatic
    Acute 1; H302, H315, H318,
    H335, H400
  Hazardous ingredients according to Directive 1999/45/EC
    Component        Classification        Concentration    
  Boc-4,5-dehydro-Leu-OH dicyclohexylamine salt
    CAS-No.        87720-54-5        Xn, N, R22 - R37/38 - R41 -        <= 100 %    
    R50/53
    For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

SECTION 4: First aid measures
  Description of first aid measures
  General advice
    Consult a physician. Show this safety data sheet to the doctor in attendance.
  If inhaled
    If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
  In case of skin contact
    Wash off with soap and plenty of water. Consult a physician.
  In case of eye contact
    Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
  If swallowed
    Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
  Most important symptoms and effects, both acute and delayed
    The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
    section 11
  Indication of any immediate medical attention and special treatment needed
    no data available

SECTION 5: Firefighting measures
  Extinguishing media
  Suitable extinguishing media
    Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
  Special hazards arising from the substance or mixture
    Carbon oxides, nitrogen oxides (NOx)
  Advice for firefighters
    Wear self contained breathing apparatus for fire fighting if necessary.
  Further information
    no data available

SECTION 6: Accidental release measures
  Personal precautions, protective equipment and emergency procedures
    Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
    adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
    For personal protection see section 8.
  Environmental precautions
    Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the
    environment must be avoided.
  Methods and materials for containment and cleaning up
    Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
    containers for disposal.
  Reference to other sections
    For disposal see section 13.

SECTION 7: Handling and storage
  Precautions for safe handling
    Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
    Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
    protection.
    For precautions see section 2.2.
  Conditions for safe storage, including any incompatibilities
    Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
    Store under inert gas. Moisture sensitive.
  Specific end use(s)
    Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

SECTION 8: Exposure controls/personal protection
  Control parameters
  Components with workplace control parameters
  Exposure controls
  Appropriate engineering controls
    Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
    at the end of workday.
  Personal protective equipment
  Eye/face protection
    Face shield and safety glasses Use equipment for eye protection tested and approved under
    appropriate government standards such as NIOSH (US) or EN 166(EU).
  Skin protection
    Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
    (without touching glove's outer surface) to avoid skin contact with this product. Dispose of
    contaminated gloves after use in accordance with applicable laws and good laboratory practices.
    Wash and dry hands.
    The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
    the standard EN 374 derived from it.
    Full contact
    Material: Nitrile rubber
    Minimum layer thickness: 0,11 mm
    Break through time: 480 min
    Splash contact
    Material: Nitrile rubber
    Minimum layer thickness: 0,11 mm
    Break through time: 480 min
    test method: EN374
    If used in solution, or mixed with other substances, and under conditions which differ from EN 374,
    contact the supplier of the CE approved gloves. This recommendation is advisory only and must
    be evaluated by an industrial hygienist and safety officer familiar with the specific situation of
    anticipated use by our customers. It should not be construed as offering an approval for any
    specific use scenario.
  Body Protection
    Complete suit protecting against chemicals, The type of protective equipment must be selected
    according to the concentration and amount of the dangerous substance at the specific workplace.
  Respiratory protection
    Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
    respirator type N100 (US) or type P3 (EN 143) respirator cartridges as a backup to engineering
    controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use
    respirators and components tested and approved under appropriate government standards such
    as NIOSH (US) or CEN (EU).
  Control of environmental exposure
    Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into
    the environment must be avoided.

SECTION 9: Physical and chemical properties
  Information on basic physical and chemical properties
    a) Appearance        Form: powder    
    Colour: off-white
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        146 - 150 °C    
    point
    f) Initial boiling point and no data available
    boiling range
    g) Flash point        no data available    
    h) Evapouration rate        no data available    
    i) Flammability (solid, gas) no data available
    j) Upper/lower        no data available    
    flammability or
    explosive limits
    k) Vapour pressure        no data available    
    l) Vapour density        no data available    
    m) Relative density        no data available    
    n) Water solubility        no data available    
    o) Partition coefficient: n- no data available
    octanol/water
    p) Auto-ignition        no data available    
    temperature
    q) Decomposition        no data available    
    temperature
    r) Viscosity        no data available    
    s) Explosive properties        no data available    
    t) Oxidizing properties        no data available    
  Other safety information
    no data available

SECTION 10: Stability and reactivity
  Reactivity
    no data available
  Chemical stability
    Stable under recommended storage conditions.
  Possibility of hazardous reactions
    no data available
  Conditions to avoid
    no data available
  Incompatible materials
    Strong oxidizing agents
  Hazardous decomposition products
    Other decomposition products - no data available
    In the event of fire: see section 5

SECTION 11: Toxicological information
  Information on toxicological effects
  Acute toxicity
    no data available
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitisation
    no data available
  Germ cell mutagenicity
    no data available
  Carcinogenicity
    IARC:        No component of this product present at levels greater than or equal to 0.1% is identified as    
    probable, possible or confirmed human carcinogen by IARC.
  Reproductive toxicity
    no data available
  Specific target organ toxicity - single exposure
    Inhalation - May cause respiratory irritation.
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Additional Information
    RTECS: Not available

SECTION 12: Ecological information
  Toxicity
    no data available
  Persistence and degradability
    no data available
  Bioaccumulative potential
    no data available
  Mobility in soil
    no data available
  Results of PBT and vPvB assessment
    PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
  Other adverse effects
    Very toxic to aquatic life.

SECTION 13: Disposal considerations
  Waste treatment methods
  Product
    Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
    professional waste disposal service to dispose of this material. Dissolve or mix the material with a
    combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
  Contaminated packaging
    Dispose of as unused product.

SECTION 14: Transport information
  UN number
    ADR/RID: 3077        IMDG: 3077        IATA: 3077    
  UN proper shipping name
    ADR/RID: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S. (Boc-4,5-dehydro-Leu-
    OH dicyclohexylamine salt)
    IMDG: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S. (Boc-4,5-dehydro-Leu-
    OH dicyclohexylamine salt)
    IATA:        Environmentally hazardous substance, solid, n.o.s. (Boc-4,5-dehydro-Leu-OH    
    dicyclohexylamine salt)
  Transport hazard class(es)
    ADR/RID: 9        IMDG: 9        IATA: 9    
  Packaging group
    ADR/RID: III        IMDG: III        IATA: III    
  Environmental hazards
    ADR/RID: yes        IMDG Marine pollutant: yes        IATA: yes    
  Special precautions for user
  Further information
    EHS-Mark required (ADR 2.2.9.1.10, IMDG code 2.10.3) for single packagings and combination
    packagings containing inner packagings with Dangerous Goods > 5L for liquids or > 5kg for solids.

SECTION 15: Regulatory information
    This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
  Safety, health and environmental regulations/legislation specific for the substance or mixture
    no data available
  Chemical Safety Assessment
    Skin Irrit.        Skin irritation    
    STOT SE        Specific target organ toxicity - single exposure    
  Full text of R-phrases referred to under sections 2 and 3
    N        Dangerous for the environment    
    Xn        Harmful    
    R22        Harmful if swallowed.    
    R37/38        Irritating to respiratory system and skin.    
    R41        Risk of serious damage to eyes.    
    R50/53        Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic    
    environment.
  Further information
    only.
    The above information is believed to be correct but does not purport to be all inclusive and shall be
    used only as a guide. The information in this document is based on the present state of our knowledge
    and is applicable to the product with regard to appropriate safety precautions. It does not represent any


SECTION 16 - ADDITIONAL INFORMATION
N/A

N-Boc-4,5-脱氢-L-亮氨酸二环己基胺盐 海关数据

中国海关编码:2924299090

概述:
2924299090. 其他环酰胺(包括环氨基甲酸酯)(包括其衍生物以及他们的盐). 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 包装
摘要/Summary:
2924299090. other cyclic amides (including cyclic carbamates) and their derivatives; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

N-Boc-4,5-脱氢-L-亮氨酸二环己基胺盐 分子结构与计算化学数据

计算化学数据

1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:3

3.氢键受体数量:5

4.可旋转化学键数量:8

5.互变异构体数量:2

6.拓扑分子极性表面积87.7

7.重原子数量:29

8.表面电荷:0

9.复杂度:407

10.同位素原子数量:0

11.确定原子立构中心数量:1

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:2

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